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[ CAS No. 52538-09-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52538-09-7
Chemical Structure| 52538-09-7
Structure of 52538-09-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52538-09-7 ]

CAS No. :52538-09-7 MDL No. :MFCD18256902
Formula : C8H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :OWKNQTHLYPTZLP-UHFFFAOYSA-N
M.W : 147.18 Pubchem ID :12239325
Synonyms :

Calculated chemistry of [ 52538-09-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.76
TPSA : 30.71 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : 1.39
Consensus Log Po/w : 1.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.11 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 14.9 mg/ml ; 0.101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.503 mg/ml ; 0.00342 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 52538-09-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52538-09-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 52538-09-7 ]
  • Downstream synthetic route of [ 52538-09-7 ]

[ 52538-09-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1796-82-3 ]
  • [ 64-19-7 ]
  • [ 52538-09-7 ]
Reference: [1] Patent: WO2008/12622, 2008, A2, . Location in patent: Page/Page column 59
  • 2
  • [ 76439-45-7 ]
  • [ 52538-09-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 3, p. 563 - 566
  • 3
  • [ 1796-82-3 ]
  • [ 52538-09-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 3, p. 563 - 566
  • 4
  • [ 108-24-7 ]
  • [ 1796-73-2 ]
  • [ 52538-09-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 3, p. 563 - 566
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